Escigenin
PubChem CID: 15558431
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| Compound Synonyms | Aescigenin, 17806-68-7, (1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol, Escigenin, SCHEMBL5094371, LNFFTNDQZFXWHS-OTRNTIHZSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCC4CC(CC12)C3C4 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@][C@@H]O[C@H][C@@H]5O))CC[C@H]7C=CC[C@H][C@@][C@@]6C%13)C))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O)))))))))))))))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCC4CC3C(CC12)O4 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C2C1)O4 |
| Inchi Key | LNFFTNDQZFXWHS-OTRNTIHZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | aescigenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | Escigenin |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089; ISBN:9788185042138